Figure1

Figure 1. The general ML framework of the local environment interaction. It contains three modules: (1) a modified graph-based Voronoi tessellation geometric representation; (2) improved fingerprint feature engineering; and (3) traditional ML and advanced neural network algorithms. Given the generality of the descriptor extraction method, it can be input into either traditional ML algorithms as weighted features or neural networks as graphs. Thus, this framework provides a highly interpretable and lightweight manner, retaining the advantages of traditional machine learning algorithms. ML: Machine learing.